(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL METHANESULFONATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SZYXNUJWBGPUHI-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COS(=O)(=O)C)nn2c3ncccc3Cl
InChI
InChI=1S/C20H19Cl2N5O5S/c1-11-7-12(21)8-14(19(28)23-2)17(11)25-20(29)16-9-13(10-32-33(3,30)31)26-27(16)18-15(22)5-4-6-24-18/h4-9H,10H2,1-3H3,(H,23,28)(H,25,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19Cl2N5O5S
Molecular Weight 512.37
AlogP 3.14
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 140.66
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2229928
PubChem 50905208
CONTENTS